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MMsINC code: MMs02442998

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(C[NH3+])C(O)C(O)C1CO

InChI:

InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/p+1/t3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4224 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 1.05863	SlogP: -3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.201218	Sterimol/B1: 2.95628	Sterimol/B2: 3.31599	Sterimol/B3: 3.75236
Sterimol/B4: 4.75801	Sterimol/L: 9.74783

Surface and Volume Properties
Accessible surface: 347.528	Positive charged surface: 296.218	Negative charged surface: 51.3096	Volume: 149.5
Hydrophobic surface: 144.852	Hydrophilic surface: 202.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02442997
NCID-ZINC05120776